4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole

C19H27ClN2O2 — CID 6482602

IUPAC4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole
SMILESCOc1ccc(OCCCCCCc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C19H27ClN2O2/c1-14-17(15(2)22(3)21-14)9-7-5-6-8-12-24-19-11-10-16(23-4)13-18(19)20/h10-11,13H,5-9,12H2,1-4H3
InChIKeyBUPKTWDGZWFTMX-UHFFFAOYSA-N
MW350.89 g/mol
LogP4.88
Rot. Bonds9

About 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole (PubChem CID 6482602) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole
PubChem CID6482602
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole
SMILESCOc1ccc(OCCCCCCc2c(C)nn(C)c2C)c(Cl)c1
InChIInChI=1S/C19H27ClN2O2/c1-14-17(15(2)22(3)21-14)9-7-5-6-8-12-24-19-11-10-16(23-4)13-18(19)20/h10-11,13H,5-9,12H2,1-4H3
InChIKeyBUPKTWDGZWFTMX-UHFFFAOYSA-N
XLogP4.88
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole (CID 6482602) is 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole is COc1ccc(OCCCCCCc2c(C)nn(C)c2C)c(Cl)c1.
What is the InChIKey of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole?
The InChIKey is BUPKTWDGZWFTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-14-17(15(2)22(3)21-14)9-7-5-6-8-12-24-19-11-10-16(23-4)13-18(19)20/h10-11,13H,5-9,12H2,1-4H3.
What are the key properties of 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole?
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole has a molecular weight of 350.89 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 6482602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).